4-oxo-N,N-bis(propan-2-yl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 600397
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)N(C(C)C)C(C)C)CC2
• Canonical SMILES: CC(N(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C(C)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)24(13(3)4)19(26)23-9-7-15-16(11-23)21-17(22-18(15)25)14-6-5-8-20-10-14/h5-6,8,10,12-13H,7,9,11H2,1-4H3,(H,21,22,25)
• InChIKey: VVDFDNGBBUSMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N,N-bis(propan-2-yl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N,N-diisopropyl-4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N,N-diisopropyl-4-oxo-2-pyridin-3-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.951093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.798961
• LogD (pH = 7.4): 0.7901393
• Log P: 0.8008118
• 摩尔折射率: 100.6545 cm^3
• 极化性: 37.793427 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3